CAS 121662-14-4|2-(4-Isobutylphenyl)(3,3,3-2H3)propanoic acid
| Common Name | 2-(4-Isobutylphenyl)(3,3,3-2H3)propanoic acid | ||
|---|---|---|---|
| CAS Number | 121662-14-4 | Molecular Weight | 209.299 |
| Density | 1.0±0.1 g/cm3 | Boiling Point | 319.6±11.0 °C at 760 mmHg |
| Molecular Formula | C13H15D3O2 | Melting Point | 69-71ºC |
| MSDS | ChineseUSA | Flash Point | 216.7±14.4 °C |
| Symbol | GHS07 | Signal Word | Warning |
Names
| Name | 3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid |
|---|---|
| Synonym | More Synonyms |
BiologicalActivity
| Description | Ibuprofen D3 is a deuterium labeled Ibuprofen. Ibuprofen is a COX-1 and COX-2 inhibitor with IC50s of 13 μM and 370 μM[1]. |
|---|---|
| Related Catalog | Research Areas >>Inflammation/ImmunologySignaling Pathways >>Immunology/Inflammation >>COX |
| References | [1]. Noreen Y, et al. Development of a radiochemical cyclooxygenase-1 and -2 in vitro assay for identification of natural products as inhibitors of prostaglandin biosynthesis. J Nat Prod. 1998 Jan;61(1):2-7. |
Chemical & Physical Properties
| Density | 1.0±0.1 g/cm3 |
|---|---|
| Boiling Point | 319.6±11.0 °C at 760 mmHg |
| Melting Point | 69-71ºC |
| Molecular Formula | C13H15D3O2 |
| Molecular Weight | 209.299 |
| Flash Point | 216.7±14.4 °C |
| Exact Mass | 209.149506 |
| PSA | 37.30000 |
| LogP | 3.72 |
| Vapour Pressure | 0.0±0.7 mmHg at 25°C |
| Index of Refraction | 1.519 |
| InChIKey | HEFNNWSXXWATRW-HPRDVNIFSA-N |
| SMILES | CC(C)Cc1ccc(C(C)C(=O)O)cc1 |
| Storage condition | -20°C Freezer |
Safety Information
| Symbol | GHS07 |
|---|---|
| Signal Word | Warning |
| Hazard Statements | H302 |
| Personal Protective Equipment | dust mask type N95 (US);Eyeshields;Gloves |
| Hazard Codes | Xn,N |
| Risk Phrases | 22-51/53 |
| Safety Phrases | 61 |
| RIDADR | UN3077 9/PG 3 |
Articles6
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Synonyms
| Ibuprofen-d3 |
| Benzeneacetic acid, α-(methyl-d)-4-(2-methylpropyl)- |
| 2-(4-Isobutylphenyl)(3,3,3-H)propanoic acid |
| rac Ibuprofen-d3 |
